54601241 -OEChem-04242413453D 53 55 0 1 0 0 0 0 0999 V2000 -3.3459 0.3551 -0.5899 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4435 1.4283 1.4229 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6514 -0.5014 2.6068 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6176 0.1664 -0.5300 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4275 3.5443 1.6389 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3682 0.4629 -1.9959 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8398 -3.0125 2.3317 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4774 -0.5086 0.5392 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5649 0.7221 0.5531 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0682 0.6540 0.3711 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5496 1.2393 -0.9528 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9906 -1.9235 0.3673 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8071 -0.3679 1.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6894 0.5157 -1.5556 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8733 -2.4409 -1.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1952 2.6195 -0.4999 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3603 -0.7293 -2.4183 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0210 2.6375 0.9617 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8391 -1.7111 -1.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5023 -1.7673 -1.7318 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0833 3.7255 -1.2396 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2152 -2.7595 -0.8602 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9330 0.1805 -0.8887 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7760 -0.2109 0.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1747 0.3253 0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2027 -1.0507 1.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8086 -1.5926 2.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8878 1.6059 1.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7233 -0.3661 0.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3299 1.2923 -1.7203 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6787 -2.6017 0.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0387 -2.0504 0.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5091 -1.1308 0.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2556 0.6128 1.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1620 1.2346 -2.2408 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8430 -2.3386 -1.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6492 -3.5137 -1.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2854 -1.2103 -2.7591 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1444 -0.3843 -3.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2461 -0.9644 -2.5636 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5349 -0.4101 3.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2364 3.6898 -2.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1612 4.6866 -0.8003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1351 -3.1050 -1.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3909 -3.6498 -0.6675 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4679 -2.3172 0.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8141 -0.1846 -0.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6276 0.2200 1.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1780 1.3954 0.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1903 -1.4098 1.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1858 -1.3127 3.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8256 -1.2442 2.6068 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1997 -3.3433 3.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 2 18 1 0 0 0 0 3 13 1 0 0 0 0 3 41 1 0 0 0 0 4 14 1 0 0 0 0 4 23 1 0 0 0 0 5 18 2 0 0 0 0 6 23 2 0 0 0 0 7 27 1 0 0 0 0 7 53 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 29 1 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 11 30 1 0 0 0 0 12 15 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 17 1 0 0 0 0 14 35 1 0 0 0 0 15 19 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 18 1 0 0 0 0 16 21 2 0 0 0 0 17 20 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 19 20 2 0 0 0 0 19 40 1 0 0 0 0 20 22 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 27 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 M END > 54601241 > 1.2 > 1 143 21 23 4 26 124 103 133 84 89 13 116 27 128 35 80 47 31 131 130 69 94 11 148 51 96 72 61 121 7 42 119 70 52 39 129 74 63 90 77 118 28 6 58 59 142 40 134 9 68 24 138 3 149 16 125 78 22 85 139 25 14 120 95 104 32 137 38 18 135 114 41 15 147 50 99 127 93 88 48 71 141 76 57 56 126 44 30 97 62 111 34 123 46 75 43 144 19 113 60 36 100 112 54 140 65 29 45 92 55 5 37 132 20 145 107 12 105 108 146 87 66 10 109 91 64 82 110 17 83 150 106 53 2 67 136 33 98 73 8 115 122 79 49 101 86 102 81 117 > 34 1 -0.3 10 0.38 11 0.14 12 0.09 13 0.38 14 0.28 15 0.14 16 -0.12 17 0.14 18 0.71 19 -0.29 2 -0.43 20 -0.28 21 -0.3 22 0.14 23 0.71 24 -0.12 25 0.14 26 -0.29 27 0.42 28 0.1 3 -0.68 4 -0.43 40 0.15 41 0.4 42 0.15 43 0.15 5 -0.57 50 0.15 53 0.4 6 -0.57 7 -0.68 8 -0.04 9 -0.05 > 6.2 > 9 1 1 acceptor 1 25 hydrophobe 1 3 acceptor 1 3 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 7 donor 5 2 10 11 16 18 rings > 27 > 0 > 5 > 2 > 0 > 0 > 1 > 1 > 0341261900000001 > 63.4328 > 45.673 > 1100329 8 18058180590154056677 11578080 2 17972847479885498092 11595378 159 18339350891139307186 12422481 6 18052549768154765977 12553582 1 18411708694205023303 12633257 1 17703214174886478906 12788726 201 18337677412603057304 13004483 165 18115858625005377657 13140716 1 17985844846134922179 13383661 66 15295290358830515522 133893 2 17907561872446697077 13583140 156 18186514440612993477 14022347 108 18269860694910920726 14787075 74 18264770051059872728 14955137 171 18056788574321492971 15295992 7 15554439687704099318 15375462 189 18334015029332912606 15475509 35 17679321894995368643 15848702 151 15647061494781457931 16945 1 17846787307898181861 17980427 23 17489308658885023325 20600515 1 17917725633422049860 20775438 99 12545246988420135753 21033648 29 16486977331580291962 21069387 34 16298967375843600436 21475661 188 15554449574033097546 229495 10 17604141622940133566 23419403 2 16192767845582313997 23558518 356 17191223029122049865 23598288 3 18118952599513412008 2748010 2 17911547319209480477 35225 105 18129362827303032138 392239 28 18267561663948647096 484985 159 16157908667169594066 90316 7 18341601603645765108 9981440 41 17051576312156734016 > 514.56 7.93 3.62 2.44 2.21 2.07 0.45 -4.26 5.2 0.27 0.19 0.44 -0.88 -1.77 > 1071.452 > 291.5 > 2 5 10 $$$$